N-[3-(4-methylpiperazin-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 481889
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H29N3O2/c1-21-10-12-22(13-11-21)9-4-8-20-19(23)17-7-14-24-18-6-3-2-5-16(18)15-17/h2-3,5-6,17H,4,7-15H2,1H3,(H,20,23)
• InChIKey: WPIVJQQLCJATPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methylpiperazin-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[3-(4-methylpiperazin-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[3-(4-methylpiperazin-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.868958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5693332
• LogD (pH = 7.4): 0.18244891
• Log P: 1.3098022
• Molar Refractivity: 96.9262 cm^3
• Polarizability: 37.74844 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.49
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5